When a nanoparticle meets a superhalogen: a case study with C60 fullerene

2016 ◽  
Vol 18 (28) ◽  
pp. 18739-18749 ◽  
Author(s):  
Celina Sikorska
Keyword(s):  
Ab Initio ◽  
C60 Fullerene ◽  
Theoretical Considerations

The ability of a selected nanoparticle to form stable systems with superhalogens (i.e. AlF4, AlCl4, MgF3, MgCl3, LiF2, LiCl2, and LiI2) is examined on the basis of theoretical considerations supported by ab initio calculations.

Could the increased structural versatility imposed by non-halogen ligands bring something new for polynuclear superhalogens? A case study on binuclear [Mg2L5]− (L = –OH, –OOH and –OF) anions

2017 ◽  
Vol 19 (39) ◽  
pp. 26986-26995 ◽  
Author(s):  
Ru-Fang Zhao ◽  
Le Yu ◽  
Fu-Qiang Zhou ◽  
Jin-Feng Li ◽  
Bing Yin
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Structural Versatility

A combined ab initio and DFT study is performed in this work to explore the superhalogen properties of polynuclear structures based on the ligands of –OH, –OOH and –OF.

scholarly journals Ab Initio Calculation of Molecular Aggregation Effects: A Coumarin-343 Case Study

2013 ◽  
Vol 117 (43) ◽  
pp. 11072-11085 ◽  
Author(s):  
Donghyun Lee ◽  
Loren Greenman ◽  
Mohan Sarovar ◽  
K. Birgitta Whaley
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Molecular Aggregation ◽  
Coumarin 343

scholarly journals VALUE OF AGRICULTURAL EXTERNALITIES ON THE EXAMPLE OF AN AGRITOURISM FARM

2019 ◽  
Vol XXI (3) ◽  
pp. 11-20 ◽  
Author(s):  
Rafał Baum ◽  
Magdalena Kozera-Kowalska
Keyword(s):  
Public Goods ◽  
Negative Externalities ◽  
Leisure Services ◽  
Positive Externalities ◽  
Natural Beauty ◽  
Environmental Public Goods ◽  
Valuation Methodology ◽  
The Baltic ◽  
Theoretical Considerations

EU agricultural and agrienvironmental policies design is to improve the provision of environmental public goods and positive externalities (or to reduce negative externalities). In turn, the comprehensive identification and analysis of agricultural external economies involve a need for developing a dedicated valuation methodology. The aim of the article is to review methods of valuation of farm agritourism and an attempt to evaluate the farm’s agrotourism value (based on a case study). Considerations were based on a study of scientific literature and own research. The study focuses on presenting valuation methods for external economies, and proposes a methodology for the valuation of some illustrative positive externalities of agricultural production and of natural environmental resources regarded as public goods. The novelty of the analysis concerns its approach - a transition from theoretical considerations to the operationalization of the problem – the article presents a sample of valuation of the agri-tourism value of a farm, defined as the value of a specific location resulting from the natural beauty of the landscape and leisure services produced by environmental assets. Research (surveys among tourists) was carried out in the selected farm located, in a small village by the Baltic Sea, on the outskirts of a National Park. Analysis of the results indicate that landscape features associated with agricultural activities positively influence the demand for rural tourism. The value estimated by the Travel Cost Method (TCM) amounted to PLN 3,767,325 (approx. EUR 876 thousand). The amount shows the importance of externalities generated by the farm.

Proactive Review

2014 ◽  
pp. 82-100 ◽  
Author(s):  
Ditte Kolbaek
Keyword(s):  
Middle East ◽  
Top Management ◽  
Learning From Experience ◽  
Educational Design ◽  
Design For Learning ◽  
Theoretical Considerations

The aim of this chapter is to provide a theoretically based and proven educational design for learning from experience in the context of a work. This chapter includes some of the theoretical considerations as well as the final educational design for Proactive Reviews, as exemplified in a case study from a worldclass IT company based in more than 60 countries across Europe, the Middle East, and Africa. From 2005 to 2012, Proactive Review was developed and implemented in more than 40 countries. The chapter describes the four roles involved in a Proactive Review: the participant, the sponsor, the top management, and the facilitator. The results of a Proactive Review can be both tangible and intangible and have an impact on the participants, their teams, and the organization's products, services, and ways of working. Finally, the chapter provides recommendations for successful Proactive Reviews.

Derivational morphology in flux: a case study of word-formation change in German

2018 ◽  
Vol 29 (1) ◽  
pp. 77-119 ◽  
Author(s):  
Stefan Hartmann
Keyword(s):  
Morphological Change ◽  
Word Formation ◽  
Derivational Morphology ◽  
Statistical Association ◽  
Morphological Pattern ◽  
Diachronic Change ◽  
Methodological Considerations ◽  
The Relationship ◽  
Theoretical Considerations

AbstractThe diachronic change of word-formation patterns is currently gaining increasing interest in cognitive-linguistic and constructionist approaches. This paper contributes to this line of research with a corpus-based investigation of nominalization with the suffix-ungin German. In doing so, it puts forward both theoretical and methodological considerations on morphology and morphological change from a usage-based perspective. Regarding methodology, the long-standing topic of how to measure (changes in) the productivity of a morphological pattern is discussed, and it is shown how statistical association measures can be applied to quantify the relationship between word-formation patterns and their bases. These findings are linked up with theoretical considerations on the interplay between constructional schemas and their respective instances.

Listening to the child victim of abuse through the process of therapy: A case study

2001 ◽  
Vol 26 (3) ◽  
pp. 18-22 ◽  
Author(s):  
Neerosh Mudaly ◽  
Chris Goddard
Keyword(s):  
Therapeutic Process ◽  
Young Person ◽  
Response To Therapy ◽  
Child Victim ◽  
To Come ◽  
Long Term Impact ◽  
The Impact ◽  
Theoretical Considerations

When a child has been abused by his or her father or father-figure and makes the statement ‘I want Dad to come home’, whose voice are we hearing in treatment, how do we interpret and respond to what the child is saying? Understanding and responding to the voices of victims of abuse is a complex issue. This paper explores the issues of listening to and responding to a young vicitm of abuse in the context of the impact of the abuse on this young person, and how these issues emerged and were addressed in the therapeutic process. Amanda, a 13-year-old girl, disclosed sexual abuse by her stepfather. In the initial months of counselling she repeatedly expressed her wish for her stepfather to return home. Amanda’s response to therapy, the short-term and long-term impact issues that were addressed, and the various therapeutic techniques that were used to assist in her recovery, are traced in the context of theoretical considerations.

Embodiment in Composition: 4E Theoretical Considerations and Empirical Evidence from a Case Study

2020 ◽  
pp. 102986492096144
Author(s):  
Ulla Pohjannoro
Keyword(s):  
Real Life ◽  
Extended Cognition ◽  
Point Of View ◽  
Musical Composition ◽  
Compositional Process ◽  
Musical Notation ◽  
Musical Structures ◽  
Sonic Environment ◽  
Theoretical Considerations

The purpose of this study was to theorise on a composer’s corporeality from the point of view of the embodied, enacted, embedded, and extended cognition paradigm, in the light of empirical data that cover the compositional process of creating one particular piece of music. The data include related manuscripts and the composer’s verbal account of those manuscripts. Composition is seen as an interactive coping behaviour and an adaptive process of knowledge acquisition and production in a sonic environment. In this epistemic process, the composer begins working with various kinds of ideas: sounds, timbres, musical structures, experiences, philosophical thoughts. They explicate these intuitive or reflective embodied representations through different kinds of externalisations, such as musical gestures, narratives, visualisation, and finally, musical notation. This study substantiates the way in which embodied, extrabodily, embedded, and enactive processes constitute the cognitive acts of a composer, usually considered as almost purely mental. It shows how musical composition may not only be grounded but also depend on embodied knowledge that the score only partly conveys. In addition to helping composers and performers communicate in real life, the findings may be useful for identifying the different cognitive premises and circumstances that can result in discrepancies between the ways in which they interpret musical notation.

scholarly journals Use of Precession Electron and X Powder for solution and refinement of materials

2014 ◽  
Vol 70 (a1) ◽  
pp. C927-C927
Author(s):  
Marie Colmont ◽  
Lukas Palatinus ◽  
Marielle Huvé ◽  
Olivier Mentré ◽  
Pascal Roussel
Keyword(s):  
Ab Initio ◽  
Title Compound ◽  
Rietveld Method ◽  
Structural Type ◽  
A Posteriori ◽  
New Materials ◽  
X Ray ◽  
3D Tomography ◽  
System A

This communication will present the case study of ALa5O5(VO4)2 (A= Li, Na, K, Rb), example of the use of a combination of Precession Electron and X-ray Powder Data for the solution and the refinement of new materials. Indeed, an original structural type has been evidenced in the system (A, La, V, O) with A=Li, Na, K, Rb. Attempts to solve the structure ab initio on X-ray powder data were unsuccessful (more particularly because the powder was a mixture of the title compound and of unreacted precursors). The structure was finally solved by charge flipping using Precession Electron Data (3D tomography) on a nanocrystal, enabling a posteriori the good formulation of a pure powder. This powder was then classically refined by Rietveld method showing the correctness of the electron-solved structure. It crystallizes in a monoclinic unit cell with space group C2/m and a=20.2282(14) b=5.8639(4) c=12.6060(9) Å and β=117.64(1)0. The ALa5O5(VO4)2 structure is built of (OLa4) tetrahedral units creating Crenel-like 2D ribbons. These ribbons, surrounded by four isolated VO4 tetrahedra, are creating channels parallel to b axis in which A+ ions are located.

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